2-methyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]propanoic acid

C35H38F6N4O6S — CID 127051055

IUPAC2-methyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]propanoic acid
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OC(C)(C)C(=O)O)CC1
InChIInChI=1S/C35H38F6N4O6S/c1-4-8-27-33(50-22-19-28(52-21-22)35(39,40)41,12-7-14-45(27)29(46)23-20-42-13-11-24(23)34(36,37)38)30(47)44-17-15-43(16-18-44)25-9-5-6-10-26(25)51-32(2,3)31(48)49/h5-6,9-11,13,19-21,27H,4,7-8,12,14-18H2,1-3H3,(H,48,49)/t27-,33+/m1/s1
InChIKeyKPROJQQNWIMNLE-SYBRLPANSA-N
MW756.77 g/mol
LogP6.99
Rot. Bonds10

About 2-methyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]propanoic acid

2-methyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]propanoic acid (PubChem CID 127051055) has the molecular formula C35H38F6N4O6S and a molecular weight of 756.77 g/mol. Its IUPAC name is 2-methyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]propanoic acid
PubChem CID127051055
Molecular FormulaC35H38F6N4O6S
Molecular Weight756.77 g/mol
Exact Mass756.24
IUPAC Name2-methyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]propanoic acid
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OC(C)(C)C(=O)O)CC1
InChIInChI=1S/C35H38F6N4O6S/c1-4-8-27-33(50-22-19-28(52-21-22)35(39,40)41,12-7-14-45(27)29(46)23-20-42-13-11-24(23)34(36,37)38)30(47)44-17-15-43(16-18-44)25-9-5-6-10-26(25)51-32(2,3)31(48)49/h5-6,9-11,13,19-21,27H,4,7-8,12,14-18H2,1-3H3,(H,48,49)/t27-,33+/m1/s1
InChIKeyKPROJQQNWIMNLE-SYBRLPANSA-N
XLogP6.99
TPSA112.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.77
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-methyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]propanoic acid (CID 127051055) is 2-methyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]propanoic acid is CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OC(C)(C)C(=O)O)CC1.
What is the InChIKey of 2-methyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]propanoic acid?
The InChIKey is KPROJQQNWIMNLE-SYBRLPANSA-N. The full InChI is InChI=1S/C35H38F6N4O6S/c1-4-8-27-33(50-22-19-28(52-21-22)35(39,40)41,12-7-14-45(27)29(46)23-20-42-13-11-24(23)34(36,37)38)30(47)44-17-15-43(16-18-44)25-9-5-6-10-26(25)51-32(2,3)31(48)49/h5-6,9-11,13,19-21,27H,4,7-8,12,14-18H2,1-3H3,(H,48,49)/t27-,33+/m1/s1.
What are the key properties of 2-methyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]propanoic acid?
2-methyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]propanoic acid has a molecular weight of 756.77 g/mol, XLogP of 6.99, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]propanoic acid is sourced from PubChem (CID 127051055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).